(S)-2-((2S,8S,11S,14S,17S,20S,26S)-26-amino-14-benzyl-8,11,20-tris(3-guanidinopropyl)-27-(1H-indol-3-yl)-2-isopropyl-17-methyl-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazaheptacosanamido)-N-((6S,9S,18S,21S,24S,27S)-1,32-diamino-6-carbamoyl-9,18-bis(3-guanidinopropyl)-1,32-diimino-24-isobutyl-21-methyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25,31-nonaazadotriacontan-27-yl)-5-guanidinopentanamide

ID: ALA4785764

Chembl Id: CHEMBL4785764

PubChem CID: 162666925

Max Phase: Preclinical

Molecular Formula: C93H160N44O18

Molecular Weight: 2182.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C93H160N44O18/c1-48(2)40-65(83(153)126-50(5)73(143)130-58(25-13-33-113-87(98)99)76(146)123-44-67(138)121-45-68(139)128-61(28-16-36-116-90(104)105)79(149)129-57(72(95)142)24-12-32-112-86(96)97)136-82(152)63(30-18-38-118-92(108)109)132-81(151)64(31-19-39-119-93(110)111)134-85(155)71(49(3)4)137-70(141)47-124-77(147)59(26-14-34-114-88(100)101)131-80(150)62(29-17-37-117-91(106)107)133-84(154)66(41-52-20-8-7-9-21-52)135-74(144)51(6)125-78(148)60(27-15-35-115-89(102)103)127-69(140)46-122-75(145)55(94)42-53-43-120-56-23-11-10-22-54(53)56/h7-11,20-23,43,48-51,55,57-66,71,120H,12-19,24-42,44-47,94H2,1-6H3,(H2,95,142)(H,121,138)(H,122,145)(H,123,146)(H,124,147)(H,125,148)(H,126,153)(H,127,140)(H,128,139)(H,129,149)(H,130,143)(H,131,150)(H,132,151)(H,133,154)(H,134,155)(H,135,144)(H,136,152)(H,137,141)(H4,96,97,112)(H4,98,99,113)(H4,100,101,114)(H4,102,103,115)(H4,104,105,116)(H4,106,107,117)(H4,108,109,118)(H4,110,111,119)/t50-,51-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-/m0/s1

Standard InChI Key:  NRAIZANSDRFMCC-GWNKDOPWSA-N

Alternative Forms

1. Parent:

   

   ALA4785764

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2182.59

Molecular Weight (Monoisotopic): 2181.2957

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ma Z,Yang J,Han J,Gao L,Liu H,Lu Z,Zhao H,Bie X.  (2016)  Insights into the Antimicrobial Activity and Cytotoxicity of Engineered α-Helical Peptide Amphiphiles.,  59  (24.0): [PMID:28002968] [10.1021/acs.jmedchem.6b00922]

Source

Source(1):

• Scientific Literature